OA. Hernandez ; V. Steinmetz ; P. Maitre
Arkivoc 2 89-101 (2020). DOI

Travail réalisé sur le site de l’Université Paris-Saclay.

Abstract

Infrared photodissociation spectroscopy in combination with tandem mass spectrometry (MS/MS) has been shown to provide diagnostic structural information on oligosaccharides. An investigation of the conformation of methylated beta-glucose ionized with an alkali metal cation, and subsequently complexed by an ancillary ligand, is presented. On the basis of quantum chemical calculations, an interpretation of the variation of the IRMPD spectrum of the methylated beta-glucose complexes is proposed. Two competing structural motifs are found to be at play, the energy ordering resulting from a subtle balance between the maximization of the coordination of the metal cation and intra-sugar hydrogen bonding.